CID 476732

Nlcnipcs

Structural Information

Molecular Formula
C34H58N10O12S2
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C34H58N10O12S2/c1-5-16(4)26(33(54)44-8-6-7-23(44)32(53)42-22(14-58)31(52)40-20(12-45)34(55)56)43-29(50)19(11-25(37)47)39-30(51)21(13-57)41-28(49)18(9-15(2)3)38-27(48)17(35)10-24(36)46/h15-23,26,45,57-58H,5-14,35H2,1-4H3,(H2,36,46)(H2,37,47)(H,38,48)(H,39,51)(H,40,52)(H,41,49)(H,42,53)(H,43,50)(H,55,56)/t16-,17-,18-,19-,20-,21-,22-,23-,26-/m0/s1
InChIKey
MFTXYSSFGGSYPC-SOEWCGCPSA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

862.36774 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.37502 283.7
[M+Na]+ 885.35696 279.7
[M-H]- 861.36046 290.3
[M+NH4]+ 880.40156 286.4
[M+K]+ 901.33090 279.7
[M+H-H2O]+ 845.36500 263.2
[M+HCOO]- 907.36594 286.1
[M+CH3COO]- 921.38159 288.2
[M+Na-2H]- 883.34241 322.1
[M]+ 862.36719 327.2
[M]- 862.36829 327.2
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.