CID 507067

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C38H62N6O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C38H62N6O14S/c1-5-21(4)32(37(56)42-26(18-22-9-7-6-8-10-22)35(54)43-27(19-59)38(57)58)44-36(55)25(17-20(2)3)41-34(53)24(12-15-30(48)49)40-33(52)23(11-14-29(46)47)39-28(45)13-16-31(50)51/h20-27,32,59H,5-19H2,1-4H3,(H,39,45)(H,40,52)(H,41,53)(H,42,56)(H,43,54)(H,44,55)(H,46,47)(H,48,49)(H,50,51)(H,57,58)/t21-,23-,24+,25-,26-,27-,32-/m0/s1
InChIKey
ZCTHNURFQPELPM-GCFUEVNFSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.4045 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.41178 273.6
[M+Na]+ 881.39372 268.5
[M-H]- 857.39722 279.9
[M+NH4]+ 876.43832 275.4
[M+K]+ 897.36766 263.9
[M+H-H2O]+ 841.40176 252.2
[M+HCOO]- 903.40270 275.8
[M+CH3COO]- 917.41835 314.0
[M+Na-2H]- 879.37917 313.3
[M]+ 858.40395 309.4
[M]- 858.40505 309.4
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.