CID 171037434

Her-096

Structural Information

Molecular Formula
C39H65N13O16S2
SMILES
C[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@H](C(=O)N1)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)O)CCCN=C(N)N
InChI
InChI=1S/C39H65N13O16S2/c1-18-30(59)47-21(7-5-15-44-39(42)43)34(63)52-26(37(66)49-23(9-12-28(55)56)35(64)50-24(38(67)68)10-13-29(57)58)17-70-69-16-25(36(65)46-18)51-31(60)19(2)45-33(62)22(8-11-27(53)54)48-32(61)20(41)6-3-4-14-40/h18-26H,3-17,40-41H2,1-2H3,(H,45,62)(H,46,65)(H,47,59)(H,48,61)(H,49,66)(H,50,64)(H,51,60)(H,52,63)(H,53,54)(H,55,56)(H,57,58)(H,67,68)(H4,42,43,44)/t18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKey
KVRXOEFNFNMLGK-KNHZGYGBSA-N
Compound name
(2R)-2-[[(2R)-4-carboxy-2-[[(4S,7R,10R,13S)-13-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]amino]-7-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]butanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1035.4114 Da
Monoisotopic Mass

-10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.4187 308.2
[M+Na]+ 1058.4006 301.1
[M-H]- 1034.4041 308.0
[M+NH4]+ 1053.4452 306.0
[M+K]+ 1074.3746 294.5
[M+H-H2O]+ 1018.4087 279.8
[M+HCOO]- 1080.4096 305.2
[M+CH3COO]- 1094.4253 306.7
[M+Na-2H]- 1056.3861 341.6
[M]+ 1035.4109 327.9
[M]- 1035.4119 327.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.