CID 5273314

Kpvslsyr

Structural Information

Molecular Formula
C43H72N12O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)N
InChI
InChI=1S/C43H72N12O12/c1-23(2)19-29(50-38(62)32(22-57)53-40(64)34(24(3)4)54-39(63)33-11-8-18-55(33)41(65)27(45)9-5-6-16-44)35(59)52-31(21-56)37(61)51-30(20-25-12-14-26(58)15-13-25)36(60)49-28(42(66)67)10-7-17-48-43(46)47/h12-15,23-24,27-34,56-58H,5-11,16-22,44-45H2,1-4H3,(H,49,60)(H,50,62)(H,51,61)(H,52,59)(H,53,64)(H,54,63)(H,66,67)(H4,46,47,48)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
DYWZTLYKMVSMFH-LGYYRGKSSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

948.53925 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.54653 304.1
[M+Na]+ 971.52847 296.0
[M-H]- 947.53197 308.8
[M+NH4]+ 966.57307 304.3
[M+K]+ 987.50241 300.0
[M+H-H2O]+ 931.53651 278.8
[M+HCOO]- 993.53745 303.4
[M+CH3COO]- 1007.5531 305.0
[M+Na-2H]- 969.51392 344.4
[M]+ 948.53870 335.4
[M]- 948.53980 335.4
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

patents stripe