CID 476689

Aqnypivl

Structural Information

Molecular Formula
C43H68N10O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)N
InChI
InChI=1S/C43H68N10O12/c1-8-23(6)35(41(62)51-34(22(4)5)40(61)50-30(43(64)65)18-21(2)3)52-39(60)31-10-9-17-53(31)42(63)29(19-25-11-13-26(54)14-12-25)49-38(59)28(20-33(46)56)48-37(58)27(15-16-32(45)55)47-36(57)24(7)44/h11-14,21-24,27-31,34-35,54H,8-10,15-20,44H2,1-7H3,(H2,45,55)(H2,46,56)(H,47,57)(H,48,58)(H,49,59)(H,50,61)(H,51,62)(H,52,60)(H,64,65)/t23-,24-,27-,28-,29-,30-,31-,34-,35-/m0/s1
InChIKey
UJAZVPARUPAVTC-OUCXNVJNSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.50183 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.50911 303.4
[M+Na]+ 939.49105 296.6
[M-H]- 915.49455 310.6
[M+NH4]+ 934.53565 304.8
[M+K]+ 955.46499 296.7
[M+H-H2O]+ 899.49909 278.2
[M+HCOO]- 961.50003 304.1
[M+CH3COO]- 975.51568 305.7
[M+Na-2H]- 937.47650 342.4
[M]+ 916.50128 341.6
[M]- 916.50238 341.6
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.