CID 129907028

Ferrous; (3s,6s,9s,18s,21s,24s,26s)-9-[[(2s,3s)-2-amino-3-methyl-pentanoyl]amino]-6-(2-amino-2-oxo-ethyl)-26-(4-cyclopenta-1,4-dien-1-yltriazol-1-yl)-21-(1h-indol-3-ylmethyl)-3-[(1s)-1-methylpropyl]-2,5,8,12,20,23-hexaoxo-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C50H70N14O9
SMILES
CC[C@H](C)[C@H]1C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N)CC3=CNC4=CC=CC=C43)N5C=C(N=N5)C6=CCC=C6
InChI
InChI=1S/C50H70N14O9/c1-5-27(3)42(52)49(72)57-35-18-19-41(66)54-20-12-11-17-34(44(53)67)56-46(69)36(21-30-24-55-33-16-10-9-15-32(30)33)59-48(71)39-22-31(64-26-38(61-62-64)29-13-7-8-14-29)25-63(39)50(73)43(28(4)6-2)60-47(70)37(23-40(51)65)58-45(35)68/h7,9-10,13-16,24,26-28,31,34-37,39,42-43,55H,5-6,8,11-12,17-23,25,52H2,1-4H3,(H2,51,65)(H2,53,67)(H,54,66)(H,56,69)(H,57,72)(H,58,68)(H,59,71)(H,60,70)/t27-,28-,31-,34-,35-,36-,37-,39-,42-,43-/m0/s1
InChIKey
BCNWYEBFOQWNKK-QJQZHSKQSA-N
Compound name
(3S,6S,9S,18S,21S,24S,26S)-9-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-26-(4-cyclopenta-1,4-dien-1-yltriazol-1-yl)-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1010.54504 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.5523 283.3
[M+Na]+ 1033.5343 286.9
[M-H]- 1009.5378 273.4
[M+NH4]+ 1028.5789 281.2
[M+K]+ 1049.5082 277.8
[M+H-H2O]+ 993.54230 250.0
[M+HCOO]- 1055.5432 281.1
[M+CH3COO]- 1069.5589 283.3
[M+Na-2H]- 1031.5197 277.2
[M]+ 1010.5445 300.9
[M]- 1010.5456 300.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.