CID 10056525

Microginin 299a

Structural Information

Molecular Formula
C45H67ClN6O10
SMILES
CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H]([C@H](CCCCCCCCl)N)O
InChI
InChI=1S/C45H67ClN6O10/c1-27(2)37(49-41(57)39(55)33(47)13-10-8-7-9-11-23-46)43(59)51(6)38(28(3)4)44(60)50(5)36(26-30-17-21-32(54)22-18-30)42(58)52-24-12-14-35(52)40(56)48-34(45(61)62)25-29-15-19-31(53)20-16-29/h15-22,27-28,33-39,53-55H,7-14,23-26,47H2,1-6H3,(H,48,56)(H,49,57)(H,61,62)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
GTUNZCVHPMEXMH-ZTYVOHGWSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

886.4607 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.46798 278.2
[M+Na]+ 909.44992 278.9
[M-H]- 885.45342 285.6
[M+NH4]+ 904.49452 282.1
[M+K]+ 925.42386 272.5
[M+H-H2O]+ 869.45796 254.9
[M+HCOO]- 931.45890 282.4
[M+CH3COO]- 945.47455 322.2
[M+Na-2H]- 907.43537 312.8
[M]+ 886.46015 322.0
[M]- 886.46125 322.0
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