CID 86566352

Pro-pro-thr-val-pro-thr-arg

Structural Information

Molecular Formula
C34H58N10O10
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3)O
InChI
InChI=1S/C34H58N10O10/c1-17(2)24(40-30(50)26(19(4)46)42-27(47)22-11-7-15-43(22)31(51)20-9-5-13-37-20)32(52)44-16-8-12-23(44)28(48)41-25(18(3)45)29(49)39-21(33(53)54)10-6-14-38-34(35)36/h17-26,37,45-46H,5-16H2,1-4H3,(H,39,49)(H,40,50)(H,41,48)(H,42,47)(H,53,54)(H4,35,36,38)/t18-,19-,20+,21+,22+,23+,24+,25+,26+/m1/s1
InChIKey
UKUYYHVRVSDDQG-UBXFZUKZSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

766.4337 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.44098 266.1
[M+Na]+ 789.42292 261.0
[M-H]- 765.42642 267.5
[M+NH4]+ 784.46752 266.6
[M+K]+ 805.39686 268.0
[M+H-H2O]+ 749.43096 241.8
[M+HCOO]- 811.43190 266.7
[M+CH3COO]- 825.44755 269.4
[M+Na-2H]- 787.40837 288.7
[M]+ 766.43315 295.2
[M]- 766.43425 295.2
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

patents stripe