CID 476741

Rnlcnipc

Structural Information

Molecular Formula
C37H65N13O11S2
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)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)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C37H65N13O11S2/c1-5-18(4)28(35(59)50-11-7-9-25(50)34(58)48-24(16-63)36(60)61)49-32(56)22(14-27(40)52)46-33(57)23(15-62)47-30(54)20(12-17(2)3)45-31(55)21(13-26(39)51)44-29(53)19(38)8-6-10-43-37(41)42/h17-25,28,62-63H,5-16,38H2,1-4H3,(H2,39,51)(H2,40,52)(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,58)(H,49,56)(H,60,61)(H4,41,42,43)/t18-,19-,20-,21-,22-,23-,24-,25-,28-/m0/s1
InChIKey
UGDXZLXJYFZUQN-XUHYSJPJSA-N
Compound name
(2R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

931.43677 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.44405 303.6
[M+Na]+ 954.42599 298.0
[M-H]- 930.42949 310.1
[M+NH4]+ 949.47059 305.7
[M+K]+ 970.39993 300.2
[M+H-H2O]+ 914.43403 282.3
[M+HCOO]- 976.43497 304.7
[M+CH3COO]- 990.45062 306.1
[M+Na-2H]- 952.41144 345.2
[M]+ 931.43622 346.6
[M]- 931.43732 346.6
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.