CID 155802376

Cyanopeptolin 1041

Structural Information

Molecular Formula
C49H69ClN10O13
SMILES
CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC(=C(C=C4)O)Cl)C(C)C)C
InChI
InChI=1S/C49H69ClN10O13/c1-6-7-9-16-37(62)54-33(25-39(64)65)43(67)58-41-27(4)73-48(72)40(26(2)3)57-44(68)34(24-29-17-19-36(61)30(50)22-29)59(5)47(71)35(23-28-13-10-8-11-14-28)60-38(63)20-18-32(46(60)70)56-42(66)31(55-45(41)69)15-12-21-53-49(51)52/h8,10-11,13-14,17,19,22,26-27,31-35,38,40-41,61,63H,6-7,9,12,15-16,18,20-21,23-25H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)/t27-,31-,32-,33-,34-,35-,38+,40-,41-/m0/s1
InChIKey
VJWGOZOKWZDACX-HDRHQAAESA-N
Compound name
(3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.4734 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.4807 306.0
[M+Na]+ 1063.4626 305.8
[M-H]- 1039.4661 298.9
[M+NH4]+ 1058.5072 303.6
[M+K]+ 1079.4366 288.8
[M+H-H2O]+ 1023.4707 278.1
[M+HCOO]- 1085.4716 303.6
[M+CH3COO]- 1099.4873 305.7
[M+Na-2H]- 1061.4481 326.7
[M]+ 1040.4729 322.0
[M]- 1040.4739 322.0
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.