CID 129907210

Schembl19715350

Structural Information

Molecular Formula
C53H74N14O9
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)CCC6=CC=CC=C6
InChI
InChI=1S/C53H74N14O9/c1-5-30(3)45(55)52(75)60-39-21-22-44(69)57-23-13-12-18-38(47(56)70)59-49(72)40(24-33-27-58-37-17-11-10-16-36(33)37)62-51(74)42-25-35(67-28-34(64-65-67)20-19-32-14-8-7-9-15-32)29-66(42)53(76)46(31(4)6-2)63-50(73)41(26-43(54)68)61-48(39)71/h7-11,14-17,27-28,30-31,35,38-42,45-46,58H,5-6,12-13,18-26,29,55H2,1-4H3,(H2,54,68)(H2,56,70)(H,57,69)(H,59,72)(H,60,75)(H,61,71)(H,62,74)(H,63,73)/t30-,31-,35-,38-,39-,40-,41-,42-,45-,46-/m0/s1
InChIKey
WONKAGSXMJIRBW-MXAAXPNYSA-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]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-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

3
Patents

1050.5763 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.5836 290.6
[M+Na]+ 1073.5655 294.2
[M-H]- 1049.5690 280.1
[M+NH4]+ 1068.6101 288.2
[M+K]+ 1089.5395 281.3
[M+H-H2O]+ 1033.5736 256.6
[M+HCOO]- 1095.5745 288.1
[M+CH3COO]- 1109.5902 290.2
[M+Na-2H]- 1071.5510 287.7
[M]+ 1050.5758 309.6
[M]- 1050.5768 309.6
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

patents stripe