CID 467612

Val-ser-gln-asn-nal-pro-ile-val

Structural Information

Molecular Formula
C46H68N10O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C46H68N10O12/c1-7-25(6)38(44(65)54-37(24(4)5)46(67)68)55-42(63)33-13-10-18-56(33)45(66)31(20-26-14-15-27-11-8-9-12-28(27)19-26)52-40(61)30(21-35(48)59)51-39(60)29(16-17-34(47)58)50-41(62)32(22-57)53-43(64)36(49)23(2)3/h8-9,11-12,14-15,19,23-25,29-33,36-38,57H,7,10,13,16-18,20-22,49H2,1-6H3,(H2,47,58)(H2,48,59)(H,50,62)(H,51,60)(H,52,61)(H,53,64)(H,54,65)(H,55,63)(H,67,68)/t25-,29-,30-,31-,32-,33-,36-,37-,38-/m0/s1
InChIKey
UCEFHZNDAUUWCK-VWMVRVGESA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

952.50183 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.50911 306.2
[M+Na]+ 975.49105 300.0
[M-H]- 951.49455 313.5
[M+NH4]+ 970.53565 307.9
[M+K]+ 991.46499 300.3
[M+H-H2O]+ 935.49909 280.7
[M+HCOO]- 997.50003 307.2
[M+CH3COO]- 1011.5157 308.7
[M+Na-2H]- 973.47650 345.1
[M]+ 952.50128 346.6
[M]- 952.50238 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.