CID 171037434

Her096

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 289.5
[M+Na]+ 1058.4006 298.7
[M+NH4]+ 1053.4452 299.2
[M+K]+ 1074.3746 288.8
[M-H]- 1034.4041 292.8
[M+Na-2H]- 1056.3861 319.7
[M]+ 1035.4109 298.1
[M]- 1035.4119 298.1
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.